[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate

C24H28ClN3O4 — CID 54216933

IUPAC[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate
SMILESCC(=O)OC(CN1CCN(c2cccc(Cl)c2)CC1)Cn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C24H28ClN3O4/c1-15(29)32-20(13-26-7-9-27(10-8-26)19-4-2-3-18(25)12-19)14-28-23(30)21-16-5-6-17(11-16)22(21)24(28)31/h2-6,12,16-17,20,30-31H,7-11,13-14H2,1H3
InChIKeyPZVMJIQLCRWTCW-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.45
Rot. Bonds6

About [1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate

[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate (PubChem CID 54216933) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is [1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate
PubChem CID54216933
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate
SMILESCC(=O)OC(CN1CCN(c2cccc(Cl)c2)CC1)Cn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C24H28ClN3O4/c1-15(29)32-20(13-26-7-9-27(10-8-26)19-4-2-3-18(25)12-19)14-28-23(30)21-16-5-6-17(11-16)22(21)24(28)31/h2-6,12,16-17,20,30-31H,7-11,13-14H2,1H3
InChIKeyPZVMJIQLCRWTCW-UHFFFAOYSA-N
XLogP3.45
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate?
The IUPAC name of [1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate (CID 54216933) is [1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate.
What is the SMILES notation for [1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate?
The canonical SMILES for [1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate is CC(=O)OC(CN1CCN(c2cccc(Cl)c2)CC1)Cn1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of [1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate?
The InChIKey is PZVMJIQLCRWTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-15(29)32-20(13-26-7-9-27(10-8-26)19-4-2-3-18(25)12-19)14-28-23(30)21-16-5-6-17(11-16)22(21)24(28)31/h2-6,12,16-17,20,30-31H,7-11,13-14H2,1H3.
What are the key properties of [1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate?
[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate has a molecular weight of 457.96 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] acetate is sourced from PubChem (CID 54216933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).